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arXiv · 1104.3670

How does quantum confinement influence the electronic structure of transition metal sulfides TmS2

Agnieszka Kuc·Nourdine Zibouche·Thomas Heine
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Abstract

Bulk MoS2, a prototypical layered transition-metal dichalcogenide, is an indirect band gap semiconductor. Reducing its size to a monolayer, MoS2 undergoes a transition to the direct band semiconductor. We support this experimental observation by first principles calculations and show that quantum confinement in layered d-electron dichalcogenides results in tuning the electronic structure at the nanoscale. We further studied the properties of related TmS2 nanolayers (Tm = W, Nb, Re) and show that the isotopological WS2 exhibits similar electronic properties, while NbS2 and ReS2 remain metallic independent on size.

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Agnieszka Kuc, Nourdine Zibouche, Thomas Heine. 2011-04-19. How does quantum confinement influence the electronic structure of transition metal sulfides TmS2. https://doi.org/10.1103/physrevb.83.245213

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